N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C27H30N4O4 — CID 40779275

About N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40779275) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 40779275
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1
• InChI: InChI=1S/C27H30N4O4/c1-30-24(13-23(29-30)17-3-6-21(33-2)7-4-17)22-15-31-10-9-18(22)11-20(31)14-28-27(32)19-5-8-25-26(12-19)35-16-34-25/h3-8,12-13,18,20,22H,9-11,14-16H2,1-2H3,(H,28,32)/t18-,20+,22-/m0/s1
• InChIKey: RAVSRCLZVPQWGZ-DWLFOUALSA-N
• XLogP: 3.43
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 40779275) is N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1.

What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is RAVSRCLZVPQWGZ-DWLFOUALSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-30-24(13-23(29-30)17-3-6-21(33-2)7-4-17)22-15-31-10-9-18(22)11-20(31)14-28-27(32)19-5-8-25-26(12-19)35-16-34-25/h3-8,12-13,18,20,22H,9-11,14-16H2,1-2H3,(H,28,32)/t18-,20+,22-/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40779275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).